ChemSpider 2D Image | 2-({4-[3-(1,3-Benzothiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide | C29H36N4O4S

2-({4-[3-(1,3-Benzothiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

  • Molecular FormulaC29H36N4O4S
  • Average mass536.685 Da
  • Monoisotopic mass536.245728 Da
  • ChemSpider ID22141823

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-({4-[3-(1,3-Benzothiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-({4-[3-(1,3-Benzothiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide [ACD/IUPAC Name]
2-({4-[3-(1,3-Benzothiazol-2-yl)propanoyl]-2-oxo-1-(2-phényléthyl)-1,4-diazépan-6-yl}oxy)-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-[3-(2-benzothiazolyl)-1-oxopropyl]hexahydro-2-oxo-1-(2-phenylethyl)-1H-1,4-diazepin-6-yl]oxy]-N,N-diethyl- [ACD/Index Name]
2-{[4-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 753.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 409.2±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.56
ACD/KOC (pH 5.5): 1558.21
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.57
ACD/KOC (pH 7.4): 1558.31
Polar Surface Area: 111 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 423.8±5.0 cm3

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